Graphene Oxide-Modified Hydroxy-Terminated Polybutadiene Liner for Suppressing Plasticizer Migration: Molecular Dynamics Simulation and Experimental Study
6 affiliations
- 1College of Chemistry and Molecular Sciences, Henan University, Kaifeng 475004, China
- 2Shanxi Jiangyang Chemical Co., Ltd., Taiyuan 030041, China
- 3Queen’s Business School, Queen’s University Belfast, Belfast BT9 5AH, UK
- 4School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China
- 5School of Physics and Materials Engineering, Hefei Normal University, Hefei 230061, China
- 6Tongxiang Research Institute, Zhejiang Sci-Tech University, Jiaxing 314000, China
Abstract
In solid rocket motors, the liner serves as a critical interfacial material between the propellant and insulation, and its resistance to plasticizer migration directly affects the long-term structural stability of the propellant grain. In this study, hydroxyl-terminated polybutadiene (HTPB) was used as the matrix and isophorone diisocyanate (IPDI) as the curing agent to prepare composite liners with varying graphene oxide (GO) contents (0, 0.1, 0.3, and 0.5 wt%). The ability of the liners to suppress the migration of dioctyl sebacate (DOS) was systematically investigated. Molecular dynamics (MD) simulations were also conducted by constructing two amorphous cell models, namely DOS/HTPB/IPDI and GO/DOS/HTPB/IPDI, to calculate binding energy and migration coefficient and elucidate the role of GO at the molecular level. Immersion experiments revealed that the incorporation of GO significantly lowered the migration rate of DOS in the liner, with the optimal anti-migration performance achieved at a GO content of 0.3 wt%, which exhibited the lowest equilibrium migration concentration. MD showed that the incorporation of GO reduced the binding energy between DOS and the matrix from 290.998 to 229.264 kcal/mol, while the migration coefficient of DOS decreased from 6.52 × 10−11 m2/s to 5.52 × 10−11 m2/s, corresponding to a reduction of approximately 15.3%. The combined experimental and simulation results indicate that an appropriate amount of GO forms a two-dimensional physical barrier within the HTPB/IPDI matrix, effectively extending the diffusion pathway of DOS molecules and weakening their affinity with the matrix, thereby significantly enhancing the anti-migration performance of the liner. This work provides both experimental and molecular-level insights for the development of high-performance liner materials with enhanced resistance to plasticizer migration.
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BibTeX
@article{feng2026graphene,
title = {{Graphene Oxide-Modified Hydroxy-Terminated Polybutadiene Liner for Suppressing Plasticizer Migration: Molecular Dynamics Simulation and Experimental Study}},
author = {Junqiang Feng and Wanru Cheng and Liang Xu and Yuhan Meng and Chenxing Liu and Tao Ding and Yubing Hu and Jun Zhou and Fuyao Chen and Zhehong Lu},
journal = {Polymers},
year = {2026},
month = oct,
doi = {10.3390/polym18202490},
url = {https://www.mdpi.com/2073-4360/18/20/2490},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Graphene Oxide-Modified Hydroxy-Terminated Polybutadiene Liner for Suppressing Plasticizer Migration: Molecular Dynamics Simulation and Experimental Study
AU - Junqiang Feng
AU - Wanru Cheng
AU - Liang Xu
AU - Yuhan Meng
AU - Chenxing Liu
AU - Tao Ding
AU - Yubing Hu
AU - Jun Zhou
AU - Fuyao Chen
AU - Zhehong Lu
PY - 2026
DA - 2026/10/12
JO - Polymers
DO - 10.3390/polym18202490
UR - https://www.mdpi.com/2073-4360/18/20/2490
AB - In solid rocket motors, the liner serves as a critical interfacial material between the propellant and insulation, and its resistance to plasticizer migration directly affects the long-term structural stability of the propellant grain. In this study, hydroxyl-terminated polybutadiene (HTPB) was used as the matrix and isophorone diisocyanate (IPDI) as the curing agent to prepare composite liners with varying graphene oxide (GO) contents (0, 0.1, 0.3, and 0.5 wt%). The ability of the liners to suppress the migration of dioctyl sebacate (DOS) was systematically investigated. Molecular dynamics (MD) simulations were also conducted by constructing two amorphous cell models, namely DOS/HTPB/IPDI and GO/DOS/HTPB/IPDI, to calculate binding energy and migration coefficient and elucidate the role of GO at the molecular level. Immersion experiments revealed that the incorporation of GO significantly lowered the migration rate of DOS in the liner, with the optimal anti-migration performance achieved at a GO content of 0.3 wt%, which exhibited the lowest equilibrium migration concentration. MD showed that the incorporation of GO reduced the binding energy between DOS and the matrix from 290.998 to 229.264 kcal/mol, while the migration coefficient of DOS decreased from 6.52 × 10−11 m2/s to 5.52 × 10−11 m2/s, corresponding to a reduction of approximately 15.3%. The combined experimental and simulation results indicate that an appropriate amount of GO forms a two-dimensional physical barrier within the HTPB/IPDI matrix, effectively extending the diffusion pathway of DOS molecules and weakening their affinity with the matrix, thereby significantly enhancing the anti-migration performance of the liner. This work provides both experimental and molecular-level insights for the development of high-performance liner materials with enhanced resistance to plasticizer migration.
SN - 2073-4360
ER -